Related papers: Extension of the composite CBS-QB3 method to singl…
We study the behaviour of total-energy supercell calculations for dipolar molecules and charged clusters. Using a cutoff Coulomb interaction within the framework of a plane-wave basis set formalism, with all other aspects of the method…
An efficient perturbational treatment of spin-orbit coupling within the framework of high-level multi-reference techniques has been implemented in the most recent version of the COLUMBUS quantum chemistry package, extending the existing…
In this talk I give an introduction to methods used to give a model independent description of QCD effects in B-decays. I discuss three useful expansions: mb/mW << 1 for the electroweak Hamiltonian, LambdaQCD/mb << 1 for Heavy Quark…
A unitary coupled-cluster (UCC) form for the wavefunction in the variational quantum eigensolver has been suggested as a systematic way to go beyond the mean-field approximation and include electron correlation in solving quantum chemistry…
Recent developements in QCD at finite temperature are reviewed. Particular emphasis is laid on results stemming from simulations which involve quarks.
Quantum defect embedding theory (QDET) is a many-body embedding method designed to describe condensed systems with correlated electrons localized within a given region of space, for example spin defects in semiconductors and insulators.…
We develop a method for calculating the self-energy of a quantum impurity coupled to a continuous bath by stochastically generating a distribution of finite Anderson models that are solved by exact diagonalization, using the noninteracting…
This article takes the form of a tutorial on the use of a particular class of mixed finite element methods, which can be thought of as the finite element extension of the C-grid staggered finite difference method. The class is often…
We study the energy spectrum of the two-electron spherical parabolic quantum dot using the exact Schroedinger, the Hartree-Fock, and the Kohn-Sham equations. The results obtained by applying the shifted-1/N method are compared with those…
The effective-one-body theory (EOB) describes the conservative dynamics of compact binary systems in terms of an effective Hamiltonian approach. The Hamiltonian for moderately eccentric motion of two non-spinning compact objects in the…
We propose a method for a QCD based calculation of one-particle inclusive decays of the form B \to \bar D X or B \to \bar D^* X. It is based on the heavy mass limit and a short distance expansion of the amplitudes, which yield a power…
A simple translation between a standard representation of $\mathfrak{sl}_2\mathbb{C}$ and the complex-quaternions ($\mathbb{H}\otimes_\mathbb{R}\mathbb{C}$) is established and exploited to construct a novel hyper-complex description of the…
We develop the variational-cluster-approximation method based on the thermal-pure-quantum-state approach and apply the method to the calculations of the thermodynamic properties of the Hubbard model, thereby obtaining the temperature…
Atomic forces are calculated for first-row monohydrides and carbon monoxide within electronic quantum Monte Carlo (QMC). Accurate and efficient forces are achieved by using an improved method for moving variational parameters in variational…
A mixed basis approach based on density functional theory is extended to one-dimensional(1D) systems. The basis functions here are taken to be the localized B-splines for the two finite non-periodic dimensions and the plane waves for the…
We discuss diagrammatic modifications to the coupled cluster doubles (CCD) equations, wherein different groups of terms out of rings, ladders, crossed-rings and mosaics can be removed to form approximations to the coupled cluster method, of…
We employ correlation-consistent effective core potentials (ccECPs) to perform exact or nearly exact correlation and total energy calculations for the fifth-row elements (Rb-Xe). Total energies are calculated using various correlated…
An accurate determination of singlet-triplet gaps in biradicals, including cyclobutadiene in the automerization barrier region where one has to balance the substantial nondynamical many-electron correlation effects characterizing the…
We investigate the behavior of the one body propagator in SQED. The self energy is calculated using three different methods: i) the simple bubble summation, ii) the Dyson-Schwinger equation, and iii) the Feynman-Schwinger represantation.…
In this proceedings we summarize our calculation of the phase diagram of QCD at non-zero temperature and chemical potential on S^1 x S^3 from one-loop perturbation theory [1], which is valid in the limit R << 1/Lambda, where R is the radius…